tert-butyl N-[4-[[4-[4-(3,5-dichlorophenoxy)piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamate

C28H36Cl2N4O4 — CID 70827004

IUPACtert-butyl N-[4-[[4-[4-(3,5-dichlorophenoxy)piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(CN2CCC(C(=O)N3CCC(Oc4cc(Cl)cc(Cl)c4)CC3)CC2)ccn1
InChIInChI=1S/C28H36Cl2N4O4/c1-28(2,3)38-27(36)32-25-14-19(4-9-31-25)18-33-10-5-20(6-11-33)26(35)34-12-7-23(8-13-34)37-24-16-21(29)15-22(30)17-24/h4,9,14-17,20,23H,5-8,10-13,18H2,1-3H3,(H,31,32,36)
InChIKeyKJMBTDZMNXCIKC-UHFFFAOYSA-N
MW563.53 g/mol
LogP6.02
Rot. Bonds6

About tert-butyl N-[4-[[4-[4-(3,5-dichlorophenoxy)piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamate

tert-butyl N-[4-[[4-[4-(3,5-dichlorophenoxy)piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamate (PubChem CID 70827004) has the molecular formula C28H36Cl2N4O4 and a molecular weight of 563.53 g/mol. Its IUPAC name is tert-butyl N-[4-[[4-[4-(3,5-dichlorophenoxy)piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[4-[4-(3,5-dichlorophenoxy)piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamate
PubChem CID70827004
Molecular FormulaC28H36Cl2N4O4
Molecular Weight563.53 g/mol
Exact Mass562.21
IUPAC Nametert-butyl N-[4-[[4-[4-(3,5-dichlorophenoxy)piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(CN2CCC(C(=O)N3CCC(Oc4cc(Cl)cc(Cl)c4)CC3)CC2)ccn1
InChIInChI=1S/C28H36Cl2N4O4/c1-28(2,3)38-27(36)32-25-14-19(4-9-31-25)18-33-10-5-20(6-11-33)26(35)34-12-7-23(8-13-34)37-24-16-21(29)15-22(30)17-24/h4,9,14-17,20,23H,5-8,10-13,18H2,1-3H3,(H,31,32,36)
InChIKeyKJMBTDZMNXCIKC-UHFFFAOYSA-N
XLogP6.02
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.53
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[4-[[4-[4-(3,5-dichlorophenoxy)piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[4-[[4-[4-[2-(4-chlorophenyl)acetyl]piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamate;ethane
CID 145470615
tert-butyl (3S)-3-[1-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]methyl]piperidin-4-yl]oxypyrrolidine-1-carboxylate
CID 59506100
tert-butyl N-[4-[[4-[4-[2-(methanesulfonamido)-1-pyridin-2-ylethyl]piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamate
CID 71221910
tert-butyl N-[4-[[4-[4-[2-(3,4-difluorophenyl)imidazo[4,5-b]pyridin-3-yl]piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamate
CID 70885042
tert-butyl N-[4-[(4-carbonochloridoyl-4-fluoropiperidin-1-yl)methyl]-2-pyridinyl]carbamate
CID 58793956
4-fluoro-1-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]methyl]piperidine-4-carboxylate
CID 58793975
tert-butyl N-[4-[[4-[1-[[4-methyl-3,5-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]-2-oxospiro[indole-3,4'-piperidine]-1'-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamate
CID 143953782
tert-butyl N-[1-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]carbamate
CID 75480519
cyclobutyl-[4-[(4-ethyl-2-pyridinyl)amino]piperidin-1-yl]methanone
CID 130267519
ethyl 1-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]propyl]piperidine-4-carboxylate;methane;1-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]propyl]piperidine-4-carboxylic acid
CID 158951466
[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[(E)-C-(4-chlorophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]methanone
CID 21306782
tert-butyl N-[1-[(2-bromo-4-pyridinyl)methyl]piperidin-4-yl]carbamate
CID 71632186

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[4-[4-(3,5-dichlorophenoxy)piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[4-[[4-[4-(3,5-dichlorophenoxy)piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamate (CID 70827004) is tert-butyl N-[4-[[4-[4-(3,5-dichlorophenoxy)piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[4-[4-(3,5-dichlorophenoxy)piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[4-[4-(3,5-dichlorophenoxy)piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamate is CC(C)(C)OC(=O)Nc1cc(CN2CCC(C(=O)N3CCC(Oc4cc(Cl)cc(Cl)c4)CC3)CC2)ccn1.
What is the InChIKey of tert-butyl N-[4-[[4-[4-(3,5-dichlorophenoxy)piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamate?
The InChIKey is KJMBTDZMNXCIKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36Cl2N4O4/c1-28(2,3)38-27(36)32-25-14-19(4-9-31-25)18-33-10-5-20(6-11-33)26(35)34-12-7-23(8-13-34)37-24-16-21(29)15-22(30)17-24/h4,9,14-17,20,23H,5-8,10-13,18H2,1-3H3,(H,31,32,36).
What are the key properties of tert-butyl N-[4-[[4-[4-(3,5-dichlorophenoxy)piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamate?
tert-butyl N-[4-[[4-[4-(3,5-dichlorophenoxy)piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamate has a molecular weight of 563.53 g/mol, XLogP of 6.02, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[4-[4-(3,5-dichlorophenoxy)piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamate is sourced from PubChem (CID 70827004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).